Details of the Drug

General Information of Drug (ID: DMWSC5L)

Drug Name

L-778123

Synonyms

183499-57-2; L-778123; UNII-31ZXM8ZKQ3; 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE; 31ZXM8ZKQ3; CHEMBL279433; 4-((5-((4-(3-chlorophenyl)-3-oxopiperazin-1-yl)methyl)-1H-imidazol-1-yl)methyl)benzonitrile; L-778123 free base; 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile; 4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}imidazol-1-yl)methyl]benzonitrile; SCHEMBL1683541; AC1L50Q0; CTK7C7787; 1s63; 1s64; BDBM50097071; ZINC53070632

Indication

Disease Entry	ICD 11	Status	REF
Lymphoma	2A80-2A86	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

405.9

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H20ClN5O
IUPAC Name: 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
Canonical SMILES: C1CN(C(=O)CN1CC2=CN=CN2CC3=CC=C(C=C3)C#N)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
InChIKey: JNUGFGAVPBYSHF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 216454
CAS Number: 183499-57-2
UNII: 31ZXM8ZKQ3
DrugBank ID: DB07227
TTD ID: D0Q5VW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Farnesyl protein transferase (Ftase)	TTXQKM3	FNTA_HUMAN ; FNTB_HUMAN	Modulator	[2]
Geranylgeranyl transferase I (GGTase-I)	TTX20QP	PGTB1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Lymphoma

ICD Disease Classification

2A80-2A86

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Farnesyl protein transferase (Ftase)	DTT	FNTB; FNTA	5.43E-01	-0.1	-0.4

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00003430) L-778,123 in Treating Patients With Recurrent or Refractory Solid Tumors. U.S. National Institutes of Health.
2	Preclinical and clinical pharmacodynamic assessment of L-778,123, a dual inhibitor of farnesyl:protein transferase and geranylgeranyl:protein trans... Mol Cancer Ther. 2002 Jul;1(9):747-58.